2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid

C24H24N6O4 — CID 177153341

IUPAC2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(C(/C=N/c3ccccc3)=N/N)cc2/C1=C\C
InChIInChI=1S/C24H24N6O4/c1-3-20-18-12-15(19(29-25)13-26-16-8-6-5-7-9-16)10-11-17(18)23(33)22(30(20)28-4-2)24(34)27-14-21(31)32/h3-13,33H,14,25H2,1-2H3,(H,27,34)(H,31,32)/b20-3+,26-13+,28-4-,29-19+
InChIKeyHLGQDCYAXDCYOZ-KVGDHSCMSA-N
MW460.49 g/mol
LogP2.86
Rot. Bonds7

About 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid

2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177153341) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177153341
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(C(/C=N/c3ccccc3)=N/N)cc2/C1=C\C
InChIInChI=1S/C24H24N6O4/c1-3-20-18-12-15(19(29-25)13-26-16-8-6-5-7-9-16)10-11-17(18)23(33)22(30(20)28-4-2)24(34)27-14-21(31)32/h3-13,33H,14,25H2,1-2H3,(H,27,34)(H,31,32)/b20-3+,26-13+,28-4-,29-19+
InChIKeyHLGQDCYAXDCYOZ-KVGDHSCMSA-N
XLogP2.86
TPSA152.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid (CID 177153341) is 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid is C/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(C(/C=N/c3ccccc3)=N/N)cc2/C1=C\C.
What is the InChIKey of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is HLGQDCYAXDCYOZ-KVGDHSCMSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-3-20-18-12-15(19(29-25)13-26-16-8-6-5-7-9-16)10-11-17(18)23(33)22(30(20)28-4-2)24(34)27-14-21(31)32/h3-13,33H,14,25H2,1-2H3,(H,27,34)(H,31,32)/b20-3+,26-13+,28-4-,29-19+.
What are the key properties of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid?
2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 460.49 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(2-phenyliminoethanehydrazonoyl)isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177153341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).